(2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol

C19H22FN2O2+ — CID 806367

IUPAC(2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol
SMILESCCc1n(C[C@H](O)COc2ccc(F)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C19H22FN2O2/c1-3-19-21(2)17-6-4-5-7-18(17)22(19)12-15(23)13-24-16-10-8-14(20)9-11-16/h4-11,15,23H,3,12-13H2,1-2H3/q+1/t15-/m0/s1
InChIKeyYHFCSJRIQROEQM-HNNXBMFYSA-N
MW329.40 g/mol
LogP2.61
Rot. Bonds6

About (2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol

(2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol (PubChem CID 806367) has the molecular formula C19H22FN2O2+ and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol
PubChem CID806367
Molecular FormulaC19H22FN2O2+
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol
SMILESCCc1n(C[C@H](O)COc2ccc(F)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C19H22FN2O2/c1-3-19-21(2)17-6-4-5-7-18(17)22(19)12-15(23)13-24-16-10-8-14(20)9-11-16/h4-11,15,23H,3,12-13H2,1-2H3/q+1/t15-/m0/s1
InChIKeyYHFCSJRIQROEQM-HNNXBMFYSA-N
XLogP2.61
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 146050933
1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 3144459
1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 3149707
1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 2885214
(2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 709289
(2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 851132
1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 2885213
1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 2885369
(2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 1145516
(2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol
CID 991937
(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 34363876
1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 4982648

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol (CID 806367) is (2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol is CCc1n(C[C@H](O)COc2ccc(F)cc2)c2ccccc2[n+]1C.
What is the InChIKey of (2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol?
The InChIKey is YHFCSJRIQROEQM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22FN2O2/c1-3-19-21(2)17-6-4-5-7-18(17)22(19)12-15(23)13-24-16-10-8-14(20)9-11-16/h4-11,15,23H,3,12-13H2,1-2H3/q+1/t15-/m0/s1.
What are the key properties of (2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol?
(2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol has a molecular weight of 329.40 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 806367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).